CHEBI:156159 - 16-Dehydroepicalcitriol

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 16-Dehydroepicalcitriol
ChEBI ID CHEBI:156159
Stars This entity has been manually annotated by a third party.
Submitter Mark Williams
Supplier Information
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Formula C27H42O3
Net Charge 0
Average Mass 414.630
Monoisotopic Mass 414.31340
InChI InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-12,18,22,24-25,28-30H,2,6-9,13-17H2,1,3-5H3/b20-10+,21-11-/t18-,22+,24-,25-,27+/m0/s1
InChIKey NATTYVAFGUNUKP-FUXKBGLRSA-N
SMILES OC(CCC[C@@H](C=1[C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)C)(C)C
Roles Classification
Biological Role(s): fat-soluble vitamin (role)
Any vitamin that dissolves in fats and are stored in body tissues. Unlike the water-soluble vitamins, they are stored in the body for long periods of time and generally pose a greater risk for toxicity when consumed in excess.
(via vitamin D )
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ChEBI Ontology
Outgoing 16-Dehydroepicalcitriol (CHEBI:156159) is a vitamin D (CHEBI:27300)
IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Manual Xref Database
LMST03020639 LIPID MAPS
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